(2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide

C21H26N6O — CID 97453689

IUPAC(2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide
SMILESCN(C)Cc1ccc([C@H]2CCCCN2C(=O)Nc2cccc3n[nH]nc23)cc1
InChIInChI=1S/C21H26N6O/c1-26(2)14-15-9-11-16(12-10-15)19-8-3-4-13-27(19)21(28)22-17-6-5-7-18-20(17)24-25-23-18/h5-7,9-12,19H,3-4,8,13-14H2,1-2H3,(H,22,28)(H,23,24,25)/t19-/m1/s1
InChIKeyNJONCMVYOYAWSV-LJQANCHMSA-N
MW378.48 g/mol
LogP3.78
Rot. Bonds4

About (2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide

(2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide (PubChem CID 97453689) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is (2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide
PubChem CID97453689
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name(2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide
SMILESCN(C)Cc1ccc([C@H]2CCCCN2C(=O)Nc2cccc3n[nH]nc23)cc1
InChIInChI=1S/C21H26N6O/c1-26(2)14-15-9-11-16(12-10-15)19-8-3-4-13-27(19)21(28)22-17-6-5-7-18-20(17)24-25-23-18/h5-7,9-12,19H,3-4,8,13-14H2,1-2H3,(H,22,28)(H,23,24,25)/t19-/m1/s1
InChIKeyNJONCMVYOYAWSV-LJQANCHMSA-N
XLogP3.78
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide?
The IUPAC name of (2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide (CID 97453689) is (2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for (2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide is CN(C)Cc1ccc([C@H]2CCCCN2C(=O)Nc2cccc3n[nH]nc23)cc1.
What is the InChIKey of (2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide?
The InChIKey is NJONCMVYOYAWSV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N6O/c1-26(2)14-15-9-11-16(12-10-15)19-8-3-4-13-27(19)21(28)22-17-6-5-7-18-20(17)24-25-23-18/h5-7,9-12,19H,3-4,8,13-14H2,1-2H3,(H,22,28)(H,23,24,25)/t19-/m1/s1.
What are the key properties of (2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide?
(2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2H-benzotriazol-4-yl)-2-[4-[(dimethylamino)methyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 97453689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).